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Releases: kamilpytlak/MoleculaPy

1.1.3

07 Sep 13:43
@kamilpytlak kamilpytlak
1.1.3
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Change Log

1.1.3

Released on September 7, 2024

Added

  • Updated dependencies + aligned fingerprints generation with recommendations according to RDKit version 2024.
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1.0.1

01 Sep 21:11
@kamilpytlak kamilpytlak
1.0.1
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1.0.1

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1.0.1

Released on September 1, 2023

Added

  • README.md

1.0.0

Released on September 1, 2023.

Added

  • The first version of the MoleculaPy CLI application, which provides:
    • calculation of molecular descriptors and fingerprints of molecules written in the SMILES format, provided in a CSV file
    • removing salts from molecules
    • 209 molecular descriptors from the RDKit library
    • four types of fingerprints: n-dimensional Atom, Morgan, Topological, RDKit and 166-dimensional MACCS
    • logging
Assets 2
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